Ethion_CONF136_water

Title:	Ethion_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384106
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF136_water
S	-0.292802	-1.706359	0.612233
S	0.545052	1.043434	1.732904
S	-3.214234	-0.244999	1.581730
S	3.481904	-0.555077	1.022047
P	-2.095923	-0.777087	0.105459
P	2.227097	0.814330	0.511364
O	-1.609545	0.379434	-0.880356
O	-2.699085	-1.843025	-0.924653
O	1.622372	0.680318	-0.965716
O	2.706853	2.335005	0.617975
C	0.177341	-0.701645	2.045606
C	-2.379061	1.582335	-1.092588
C	-3.671740	-2.835982	-0.534983
C	2.070021	-0.299824	-1.926132
C	4.065764	2.735376	0.337685
C	-3.635208	1.333184	-1.888369
C	-3.082076	-3.934517	0.313775
C	1.128106	-0.272340	-3.101654
C	4.423828	2.612863	-1.122347
H	-0.625893	-0.709879	2.782384
H	1.046375	-1.192988	2.483070
H	-2.606372	2.037376	-0.127214
H	-1.703258	2.247476	-1.625856
H	-4.499240	-2.344411	-0.020743
H	-4.048701	-3.231788	-1.475860
H	3.087080	-0.055912	-2.237802
H	2.083816	-1.286356	-1.462048
H	4.117959	3.771512	0.665663
H	4.745128	2.150493	0.959768
H	-3.417129	0.859663	-2.845116
H	-4.348845	0.713543	-1.345700
H	-4.118888	2.288575	-2.090175
H	-2.769965	-3.574027	1.293660
H	-3.843262	-4.698723	0.471136
H	-2.229597	-4.407138	-0.173503
H	1.484410	-0.976920	-3.851423
H	0.119307	-0.569311	-2.818900
H	1.087779	0.712681	-3.563618
H	4.480429	1.573418	-1.447449
H	3.714024	3.142339	-1.756804
H	5.407550	3.055166	-1.279731

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P5	2.090840
S1	C11	1.812469
S2	P6	2.091393
S2	C11	1.810606
S3	P5	1.926944
S4	P6	1.926295
P5	O8	1.600362
P5	O7	1.595599
P6	O10	1.598119
P6	O9	1.601692
O7	C12	1.443665
O8	C13	1.443560
O9	C14	1.443422
O10	C15	1.444126
C11	H21	1.089960
C11	H20	1.089997
C12	H22	1.091183
C12	H23	1.087886
C12	C16	1.507730
C13	H24	1.091257
C13	H25	1.088123
C13	C17	1.508268
C14	H27	1.090325
C14	H26	1.091348
C14	C18	1.506589
C15	H28	1.088059
C15	H29	1.091151
C15	C19	1.508281
C16	H31	1.089827
C16	H30	1.089562
C16	H32	1.089699
C17	H33	1.089744
C17	H34	1.090036
C17	H35	1.089739
C18	H37	1.088952
C18	H36	1.088825
C18	H38	1.088716
C19	H39	1.090569
C19	H40	1.089359
C19	H41	1.090005

Solvation input


CPCM Dielectric	-0.02487590Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2932.91160380	Eh
Nuclear Repulsion	2768.80444045	Eh
Electronic Energy	-5701.71604425	Eh
One Electron Energy	-9561.30138955	Eh
Two Electron Energy	3859.58534530	Eh
Potential Energy	-5858.69973285	Eh
Kinetic Energy	2925.78812904	Eh
Virial Ratio	2.00243472
Dispersion correction	-0.023767764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.15341	3.05563	-0.09779
y	0.48595	-0.39973	0.08622
z	-20.94458	19.15873	-1.78585
μ [Debye]			4.55134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.9116038	Eh
Final Single Point Energy	-2932.93537157
CPCM Dielectric	-0.0248759	Eh
Nuclear Repulsion	2768.80444045	Eh
Dispersion correction	-0.023767764	Eh

Report data

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